return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H8N2 (Ethylenediamine) 1Ag C2H

1910171554
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2 INChIKey=PIICEJLVQHRZGT-UHFFFAOYSA-N

HF/6-311+G(3df,2p)


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3985 0.6525 0.0000   0.7100 0.2836 0.0000
C2 -0.3985 -0.6525 0.0000   -0.7100 -0.2836 0.0000
N3 -0.3985 1.8643 0.0000   1.7713 -0.7051 0.0000
N4 0.3985 -1.8643 0.0000   -1.7713 0.7051 0.0000
H5 0.9852 -1.9200 0.8058   -1.7279 1.2928 0.8058
H6 0.9852 -1.9200 -0.8058   -1.7279 1.2928 -0.8058
H7 -0.9852 1.9200 0.8058   1.7279 -1.2928 0.8058
H8 -0.9852 1.9200 -0.8058   1.7279 -1.2928 -0.8058
H9 -1.0487 -0.6752 -0.8691   -0.8413 -0.9208 -0.8691
H10 -1.0487 -0.6752 0.8691   -0.8413 -0.9208 0.8691
H11 1.0487 0.6752 -0.8691   0.8413 0.9208 -0.8691
H12 1.0487 0.6752 0.8691   0.8413 0.9208 0.8691
Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10 H11 H12
C1 1.5291 1.4505 2.5168 2.7588 2.7588 2.0422 2.0422 2.1477 2.1477 1.0857 1.0857
C2 1.5291 2.5168 1.4505 2.0422 2.0422 2.7588 2.7588 1.0857 1.0857 2.1477 2.1477
N3 1.4505 2.5168 3.8129 4.1092 4.1092 0.9983 0.9983 2.7618 2.7618 2.0649 2.0649
N4 2.5168 1.4505 3.8129 0.9983 0.9983 4.1092 4.1092 2.0649 2.0649 2.7618 2.7618
H5 2.7588 2.0422 4.1092 0.9983 1.6117 4.3160 4.6071 2.9141 2.3854 3.0894 2.5968
H6 2.7588 2.0422 4.1092 0.9983 1.6117 4.6071 4.3160 2.3854 2.9141 2.5968 3.0894
H7 2.0422 2.7588 0.9983 4.1092 4.3160 4.6071 1.6117 3.0894 2.5968 2.9141 2.3854
H8 2.0422 2.7588 0.9983 4.1092 4.6071 4.3160 1.6117 2.5968 3.0894 2.3854 2.9141
H9 2.1477 1.0857 2.7618 2.0649 2.9141 2.3854 3.0894 2.5968 1.7383 2.4946 3.0405
H10 2.1477 1.0857 2.7618 2.0649 2.3854 2.9141 2.5968 3.0894 1.7383 3.0405 2.4946
H11 1.0857 2.1477 2.0649 2.7618 3.0894 2.5968 2.9141 2.3854 2.4946 3.0405 1.7383
H12 1.0857 2.1477 2.0649 2.7618 2.5968 3.0894 2.3854 2.9141 3.0405 2.4946 1.7383
Maximum atom distance is 4.6071Å between atoms H5 and H8.
picture of Ethylenediamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N4 115.252 C2 C1 N3 115.252
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 109.272 C1 C2 H10 109.272
C1 N3 H7 111.685 C1 N3 H8 111.685
C2 C1 H11 109.272 C2 C1 H12 109.272
C2 N4 H5 111.685 C2 N4 H6 111.685
N3 C1 H11 108.155 N3 C1 H12 108.155
N4 C2 H9 108.155 N4 C2 H10 108.155
H5 N4 H6 107.644 H7 N3 H8 107.644
H9 C2 H10 106.365 H11 C1 H12 106.365

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.